[gmx-users] aqueous 1-propanol potentials for GMX?

[Ed Castner]

Greetings, all-
	I'd like to do aqueous propanol simulations using GMX 3.1.  I notice that
there are methanol and ethanol files, but not for propanol.  The only force
fields I'm aware of tested for propanol are Jorgensen group OPLS, 1986 &
1996; and Allinger group work in early 1980s.  Has anybody worked up an
improved aqueous propanol force field?  How about one for just neat liquid
propanol?  And lastly, can it be implemented in GMX3?
Thanks much, Ed Castner


Edward W. Castner, Jr.
Department of Chemistry and Chemical Biology
Rutgers University
610 Taylor Road, Piscataway, NJ    08854
castner at rutchem.rutgers.edu
Tel. 1-732-445-2564
FAX: 1-732-445-5312
http://rutchem.rutgers.edu/faculty/castner.html